GENERAL INFO

Title: 000186605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -564.536761376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3469 -4.4159 0.2461 4.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4566 -54.9614 -57.5468 0.9110 0.2729 0.2211

JOB |

Energies

Energy Value Units
SCF Done: -564.536752946 Eh
Zero-point correction 0.090772 Eh
Thermal correction to Energy 0.099249 Eh
Thermal correction to Enthalpy 0.100193 Eh
Thermal correction to Gibbs Free Energy 0.057722 Eh
Sum of electronic and zero-point Energies -564.445981 Eh
Sum of electronic and thermal Energies -564.437504 Eh
Sum of electronic and thermal Enthalpies -564.436560 Eh
Sum of electronic and thermal Free Energies -564.479031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0741 -4.4358 -0.0013 4.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3263 -54.5608 -57.4928 1.1031 0.0063 0.0002

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